def test_atoms(self):
"""Asserts whether the atom space is correct or not."""
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
with self.subTest():
self.assertEqual(test_molecule.get_atoms(), ["Cl", "C"])
with self.subTest():
self.assertEqual(test_molecule.get_atoms(), ["C", "Cl"])
def test_add_back(self):
"""Tests the functionality of adding an atom to the back of a molecule."""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
test_molecule.add_atom("", "C")
self.assertEqual(test_molecule.start, "CC")
def test_atoms(self):
"""Asserts whether the atom space is correct or not."""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
atom_set = set(test_molecule.get_atoms())
self.assertEqual(atom_set, {"Cl", "C"})
def test_action_space():
"""Tests the format of the action space."""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
env = gym.make("gym_molecule:molecule-v0", mol=test_molecule, goal=100)
assert env.action_space == spaces.Discrete(6)
def test_init_goal():
"""Tests whether the env correctly sets the goal.
"""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
env = gym.make("gym_molecule:molecule-v0", mol=test_molecule, goal=100)
assert env.target_molecule == "ClCC(Cl)(Cl)Cl"
def test_main():
"""Tests that an iteration of the environment-agent interaction is correct."""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
env = gym.make("gym_molecule:molecule-v0", mol=test_molecule, goal=100)
agent = MoleculeAgent(env.observation_space, env.action_space)
state = env.reset()
reward = 0
done = False
action = agent.act(state, reward, done)
assert env.step(action) == (np.array(env.state), 10, False,
env.molecule.modifications)
def test_validity(self):
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
self.assertEqual()
def test_history(self):
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
self.assertEqual()
def test_remove(self):
"""Tests the functionality of removing an atom from the molecule."""
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
self.assertEqual()
def test_add_back(self):
"""Tests the functionality of adding an atom to the back of a molecule."""
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
self.assertEqual()
def test_bonds(self):
"""Asserts whether the bond space is correct or not."""
test_molecule = Mol("C", "ClCC(Cl)(Cl)Cl")
self.assertEqual()
def test_validity(self):
test_molecule = Mol()
test_molecule.set_start_molecule("CX")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
self.assertEqual(test_molecule.is_valid(test_molecule.start), False)
def test_bonds(self):
"""Asserts whether the bond space is correct or not."""
test_molecule = Mol()
test_molecule.set_start_molecule("C")
test_molecule.set_target_molecule("ClCC(Cl)(Cl)Cl")
self.assertEqual(test_molecule.get_bonds(), [1.0])